Receptor
PDB id Resolution Class Description Source Keywords
1ZG9 2 Å EC: 3.4.17.2 CRYSTAL STRUCTURE OF 5-{[AMINO(IMINO)METHYL]AMINO}-2- (SULFANYLMETHYL)PENTANOIC ACID BOUND TO ACTIVATED PORCINE P ANCREATIC CARBOXYPEPTIDASE B SUS SCROFA CARBOXYPEPTIDASE B EXOPEPTIDASE THIOL BASED INHIBITOR HYDROLASE
Ref.: CRYSTAL STRUCTURES OF POTENT THIOL-BASED INHIBITORS BOUND TO CARBOXYPEPTIDASE B. BIOCHEMISTRY V. 44 9339 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
L06 A:401;
B:501;
C:601;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
205.278 C7 H15 N3 O2 S C(C[C...
ZN A:400;
B:500;
C:600;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4UIB 1.94 Å EC: 3.4.17.2 CRYSTAL STRUCTURE OF 3P IN COMPLEX WITH TAFCPB SUS SCROFA HYDROLASE TAFI THROMBOSIS FIBRINOLYSIS DRUG DISCOVERY
Ref.: NOVEL SMALL MOLECULE INHIBITORS OF ACTIVATED THROMB ACTIVATABLE FIBRINOLYSIS INHIBITOR (TAFIA) FROM NAT PRODUCT ANABAENOPEPTIN. J.MED.CHEM. V. 58 4839 2015
Members (28)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4UIB ic50 = 0.001 uM GWX C26 H46 N4 O4 C[C@@]12CC....
2 2PIZ ic50 = 170 nM 606 C19 H24 N3 O4 P [H]/N=C(/N....
3 5LRG - 73N DLY VAL 73O MAA PHE n/a n/a
4 1ZG7 - P20 C10 H12 Cl N3 O2 S c1cc(c(cc1....
5 2PJ4 ic50 = 13 nM 414 C24 H31 N4 O7 P [H]/N=C(/N....
6 2PJ8 ic50 = 18 nM 17A C26 H31 N2 O6 P S CC(C)[C@H]....
7 4UIA ic50 = 0.19 uM FH9 C21 H40 N4 O4 CC(C)CCNC(....
8 2PJ9 ic50 = 12 nM 281 C20 H25 N4 O6 P S2 CC(C)[C@H]....
9 1ZG9 - L06 C7 H15 N3 O2 S C(C[C@@H](....
10 2JEW Ki = 206 nM 720 C12 H21 N3 O2 CCCn1cc(nc....
11 2PJ5 ic50 = 15 nM 11B C23 H31 N4 O7 P [H]/N=C(/N....
12 3WC5 - DDK C8 H17 N O2 Se C(CC[C@@H]....
13 2PJC ic50 = 1.9 nM 343 C30 H36 N5 O9 P [H]/N=C(/N....
14 2PJA ic50 = 2.2 nM 33Z C31 H38 N5 O7 P [H]/N=C(/N....
15 1ZG8 - L98 C10 H13 N3 O2 S c1cc(cc(c1....
16 3WC7 - EF1 C21 H35 N2 O5 P CC(C)[C@H]....
17 2PJ2 ic50 = 12 nM 864 C22 H29 N2 O6 P CC(C)[C@H]....
18 5LRK - 73N DLY IIL 73O MAA PHE n/a n/a
19 2PJ3 ic50 = 6.6 nM 86A C22 H29 N4 O6 P [H]/N=C(/N....
20 2PIY ic50 = 20 nM 528 C23 H33 N2 O6 P S CC(C)[C@H]....
21 2PJ0 ic50 = 8.1 nM 922 C21 H27 N4 O7 P [H]/N=C(/N....
22 3WAB - DDW C8 H17 N O2 S C(CC[C@@H]....
23 2PJB ic50 = 19 nM 983 C31 H40 N3 O8 P S CC(C)[C@H]....
24 2PJ1 ic50 = 9.7 nM 578 C21 H27 N2 O7 P CC(C)[C@H]....
25 5LRJ - 73P DLY VAL 73O MAA PHE n/a n/a
26 2PJ6 ic50 = 49 nM 059 C22 H31 N2 O6 P S CC(C)[C@H]....
27 5ZEQ - 9B3 C9 H11 Cl N2 O2 Se c1c(cnc(c1....
28 2PJ7 ic50 = 17 nM 235 C20 H27 N2 O6 P S CC(C)[C@H]....
70% Homology Family (29)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 271 families.
1 1NSA - BEN C7 H8 N2 [H]/N=C(c1....
2 4UIB ic50 = 0.001 uM GWX C26 H46 N4 O4 C[C@@]12CC....
3 2PIZ ic50 = 170 nM 606 C19 H24 N3 O4 P [H]/N=C(/N....
4 5LRG - 73N DLY VAL 73O MAA PHE n/a n/a
5 1ZG7 - P20 C10 H12 Cl N3 O2 S c1cc(c(cc1....
6 2PJ4 ic50 = 13 nM 414 C24 H31 N4 O7 P [H]/N=C(/N....
7 2PJ8 ic50 = 18 nM 17A C26 H31 N2 O6 P S CC(C)[C@H]....
8 4UIA ic50 = 0.19 uM FH9 C21 H40 N4 O4 CC(C)CCNC(....
9 2PJ9 ic50 = 12 nM 281 C20 H25 N4 O6 P S2 CC(C)[C@H]....
10 1ZG9 - L06 C7 H15 N3 O2 S C(C[C@@H](....
11 2JEW Ki = 206 nM 720 C12 H21 N3 O2 CCCn1cc(nc....
12 2PJ5 ic50 = 15 nM 11B C23 H31 N4 O7 P [H]/N=C(/N....
13 3WC5 - DDK C8 H17 N O2 Se C(CC[C@@H]....
14 2PJC ic50 = 1.9 nM 343 C30 H36 N5 O9 P [H]/N=C(/N....
15 2PJA ic50 = 2.2 nM 33Z C31 H38 N5 O7 P [H]/N=C(/N....
16 1ZG8 - L98 C10 H13 N3 O2 S c1cc(cc(c1....
17 3WC7 - EF1 C21 H35 N2 O5 P CC(C)[C@H]....
18 2PJ2 ic50 = 12 nM 864 C22 H29 N2 O6 P CC(C)[C@H]....
19 5LRK - 73N DLY IIL 73O MAA PHE n/a n/a
20 2PJ3 ic50 = 6.6 nM 86A C22 H29 N4 O6 P [H]/N=C(/N....
21 2PIY ic50 = 20 nM 528 C23 H33 N2 O6 P S CC(C)[C@H]....
22 2PJ0 ic50 = 8.1 nM 922 C21 H27 N4 O7 P [H]/N=C(/N....
23 3WAB - DDW C8 H17 N O2 S C(CC[C@@H]....
24 2PJB ic50 = 19 nM 983 C31 H40 N3 O8 P S CC(C)[C@H]....
25 2PJ1 ic50 = 9.7 nM 578 C21 H27 N2 O7 P CC(C)[C@H]....
26 5LRJ - 73P DLY VAL 73O MAA PHE n/a n/a
27 2PJ6 ic50 = 49 nM 059 C22 H31 N2 O6 P S CC(C)[C@H]....
28 5ZEQ - 9B3 C9 H11 Cl N2 O2 Se c1c(cnc(c1....
29 2PJ7 ic50 = 17 nM 235 C20 H27 N2 O6 P S CC(C)[C@H]....
50% Homology Family (47)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 223 families.
1 1NSA - BEN C7 H8 N2 [H]/N=C(c1....
2 4UIB ic50 = 0.001 uM GWX C26 H46 N4 O4 C[C@@]12CC....
3 2PIZ ic50 = 170 nM 606 C19 H24 N3 O4 P [H]/N=C(/N....
4 5LRG - 73N DLY VAL 73O MAA PHE n/a n/a
5 1ZG7 - P20 C10 H12 Cl N3 O2 S c1cc(c(cc1....
6 2PJ4 ic50 = 13 nM 414 C24 H31 N4 O7 P [H]/N=C(/N....
7 2PJ8 ic50 = 18 nM 17A C26 H31 N2 O6 P S CC(C)[C@H]....
8 4UIA ic50 = 0.19 uM FH9 C21 H40 N4 O4 CC(C)CCNC(....
9 2PJ9 ic50 = 12 nM 281 C20 H25 N4 O6 P S2 CC(C)[C@H]....
10 1ZG9 - L06 C7 H15 N3 O2 S C(C[C@@H](....
11 2JEW Ki = 206 nM 720 C12 H21 N3 O2 CCCn1cc(nc....
12 2PJ5 ic50 = 15 nM 11B C23 H31 N4 O7 P [H]/N=C(/N....
13 3WC5 - DDK C8 H17 N O2 Se C(CC[C@@H]....
14 2PJC ic50 = 1.9 nM 343 C30 H36 N5 O9 P [H]/N=C(/N....
15 2PJA ic50 = 2.2 nM 33Z C31 H38 N5 O7 P [H]/N=C(/N....
16 1ZG8 - L98 C10 H13 N3 O2 S c1cc(cc(c1....
17 3WC7 - EF1 C21 H35 N2 O5 P CC(C)[C@H]....
18 2PJ2 ic50 = 12 nM 864 C22 H29 N2 O6 P CC(C)[C@H]....
19 5LRK - 73N DLY IIL 73O MAA PHE n/a n/a
20 2PJ3 ic50 = 6.6 nM 86A C22 H29 N4 O6 P [H]/N=C(/N....
21 2PIY ic50 = 20 nM 528 C23 H33 N2 O6 P S CC(C)[C@H]....
22 2PJ0 ic50 = 8.1 nM 922 C21 H27 N4 O7 P [H]/N=C(/N....
23 3WAB - DDW C8 H17 N O2 S C(CC[C@@H]....
24 2PJB ic50 = 19 nM 983 C31 H40 N3 O8 P S CC(C)[C@H]....
25 2PJ1 ic50 = 9.7 nM 578 C21 H27 N2 O7 P CC(C)[C@H]....
26 5LRJ - 73P DLY VAL 73O MAA PHE n/a n/a
27 2PJ6 ic50 = 49 nM 059 C22 H31 N2 O6 P S CC(C)[C@H]....
28 5ZEQ - 9B3 C9 H11 Cl N2 O2 Se c1c(cnc(c1....
29 2PJ7 ic50 = 17 nM 235 C20 H27 N2 O6 P S CC(C)[C@H]....
30 3CPA - GLY TYR n/a n/a
31 1F57 Ki = 2.3 uM DCY C3 H7 N O2 S C([C@H](C(....
32 1CPS Ki = 0.22 uM CPM C11 H16 N2 O2 S CS(=N)(=N)....
33 2CTC Ki = 0.13 mM HFA C9 H10 O3 c1ccc(cc1)....
34 2RFH Ki = 0.15 uM 23N C10 H11 N O4 c1ccc(cc1)....
35 1HDQ Ki = 1.5 uM INF C10 H12 N2 O4 c1ccc(cc1)....
36 1IY7 Ki = 0.64 uM CXA C9 H12 N2 O4 S c1ccc(cc1)....
37 3FX6 Ki = 0.16 uM BPX C12 H15 N O6 c1ccc(cc1)....
38 8CPA Ki = 710 pM AGF C21 H25 N2 O8 P C[C@@H](C(....
39 1HEE Ki = 4.6 uM LHY C10 H12 N2 O4 c1ccc(cc1)....
40 1HDU Ki = 19 uM ING C10 H12 N2 O3 c1ccc(cc1)....
41 7CPA Ki = 11 fM FVF C30 H35 N2 O8 P CC(C)[C@H]....
42 6CPA Ki = 3 pM ZAF C22 H27 N2 O8 P C[C@@H](C(....
43 1CBX Ki = 0.45 uM BZS C11 H12 O4 c1ccc(cc1)....
44 1PCA - VAL C5 H11 N O2 CC(C)[C@@H....
45 4P10 - 2B8 C14 H23 N3 O2 CCCn1cnc2c....
46 2PCU - PHE ASN ARG PRO VAL n/a n/a
47 2V77 Ki = 8.7 uM PAY C12 H18 O8 C[C@@H](C[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: L06; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 L06 1 1
2 G3M 0.5 0.775
3 6DB 0.489796 0.731707
4 AAG 0.479167 0.697674
5 HRG 0.456522 0.861111
6 DDW 0.454545 0.764706
7 CMA 0.45098 0.804878
8 2W2 0.442308 0.775
9 SUG 0.425926 0.72093
10 GVA 0.409091 0.885714
11 VUR 0.408163 0.837838
12 JX7 0.4 0.769231
13 IAR 0.4 0.833333
Similar Ligands (3D)
Ligand no: 1; Ligand: L06; Similar ligands found: 80
No: Ligand Similarity coefficient
1 ARG 0.9562
2 DDK 0.9445
3 DAR 0.9425
4 CIR 0.9275
5 SN0 0.9244
6 EXY 0.9190
7 API 0.9169
8 6HN 0.9133
9 2NP 0.9131
10 FB6 0.9041
11 MLZ 0.9028
12 LPA 0.9026
13 VAL VAL 0.9006
14 XRX 0.9003
15 NMM 0.8974
16 NPI 0.8966
17 ZZU 0.8940
18 E8U 0.8921
19 26P 0.8917
20 DHH 0.8906
21 ALY 0.8893
22 ILO 0.8890
23 GGB 0.8890
24 MLY 0.8889
25 PML 0.8864
26 UN1 0.8860
27 DXP 0.8849
28 AHL 0.8841
29 IYR 0.8833
30 ILE VAL 0.8829
31 OOG 0.8829
32 9B3 0.8821
33 ENV 0.8780
34 DNN 0.8776
35 LUQ 0.8775
36 NNH 0.8773
37 SER THR 0.8763
38 DTY 0.8759
39 TYR 0.8759
40 DAH 0.8756
41 FB5 0.8755
42 5KJ 0.8755
43 M3L 0.8748
44 SB7 0.8748
45 GEM 0.8747
46 7OD 0.8747
47 J9Y 0.8739
48 WT2 0.8733
49 ENO 0.8728
50 EN1 0.8726
51 5OY 0.8723
52 LPB 0.8720
53 1HS 0.8717
54 FXY 0.8709
55 ENW 0.8708
56 PHE 0.8691
57 HFA 0.8689
58 SZ7 0.8677
59 ISA 0.8676
60 AHN 0.8674
61 6C4 0.8669
62 HAR 0.8659
63 XRS 0.8657
64 KPC 0.8642
65 TRP 0.8639
66 IJ6 0.8632
67 2MR 0.8629
68 LYS 0.8628
69 DLY 0.8628
70 YOF 0.8621
71 Z70 0.8618
72 ING 0.8599
73 9YT 0.8592
74 RED 0.8570
75 MVH 0.8569
76 FHC 0.8565
77 M5P 0.8546
78 IVL 0.8528
79 HPV 0.8522
80 DTR 0.8518
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4UIB; Ligand: GWX; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4uib.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
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